1-benzyl-3-[4-(ethylamino)-2-oxochromen-3-yl]urea

C19H19N3O3 — CID 50762055

IUPAC1-benzyl-3-[4-(ethylamino)-2-oxochromen-3-yl]urea
SMILESCCNc1c(NC(=O)NCc2ccccc2)c(=O)oc2ccccc12
InChIInChI=1S/C19H19N3O3/c1-2-20-16-14-10-6-7-11-15(14)25-18(23)17(16)22-19(24)21-12-13-8-4-3-5-9-13/h3-11,20H,2,12H2,1H3,(H2,21,22,24)
InChIKeyDTRTYNTUXJQDMJ-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.55
Rot. Bonds5

About 1-benzyl-3-[4-(ethylamino)-2-oxochromen-3-yl]urea

1-benzyl-3-[4-(ethylamino)-2-oxochromen-3-yl]urea (PubChem CID 50762055) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is 1-benzyl-3-[4-(ethylamino)-2-oxochromen-3-yl]urea.

Molecular Properties

Compound Name1-benzyl-3-[4-(ethylamino)-2-oxochromen-3-yl]urea
PubChem CID50762055
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name1-benzyl-3-[4-(ethylamino)-2-oxochromen-3-yl]urea
SMILESCCNc1c(NC(=O)NCc2ccccc2)c(=O)oc2ccccc12
InChIInChI=1S/C19H19N3O3/c1-2-20-16-14-10-6-7-11-15(14)25-18(23)17(16)22-19(24)21-12-13-8-4-3-5-9-13/h3-11,20H,2,12H2,1H3,(H2,21,22,24)
InChIKeyDTRTYNTUXJQDMJ-UHFFFAOYSA-N
XLogP3.55
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

1-[4-(ethylamino)-2-oxochromen-3-yl]-3-propan-2-ylurea
CID 6471934
1-[(2S)-butan-2-yl]-3-[4-(ethylamino)-2-oxochromen-3-yl]urea
CID 35396976
1-[4-(ethylamino)-2-oxochromen-3-yl]-3-(oxolan-2-ylmethyl)urea
CID 50762128
N-[4-(benzylamino)-2-oxochromen-3-yl]benzamide
CID 17251986
1-[4-(benzylamino)-2-oxochromen-3-yl]-3-(4-ethoxyphenyl)urea
CID 50763402
1-[4-(methylamino)-2-oxochromen-3-yl]-3-propylurea
CID 6471719
1-[4-(ethylamino)-2-oxochromen-3-yl]-3-(3-methylsulfanylphenyl)urea
CID 35396970
N-[4-(ethylamino)-2-oxochromen-3-yl]-2-methoxybenzamide
CID 22432408
N-[4-(benzylamino)-2-oxochromen-3-yl]-3,4,5-trimethoxybenzamide
CID 17252005
1-[4-(ethylamino)-2-oxochromen-3-yl]-3-(4-methyl-2-nitrophenyl)urea
CID 35396955
N-[4-(ethylamino)-2-oxochromen-3-yl]-2-(2-methylphenoxy)acetamide
CID 22433885
N-[4-(benzylamino)-2-oxochromen-3-yl]-2-(3-methoxyphenyl)acetamide
CID 17251997

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-(ethylamino)-2-oxochromen-3-yl]urea?
The IUPAC name of 1-benzyl-3-[4-(ethylamino)-2-oxochromen-3-yl]urea (CID 50762055) is 1-benzyl-3-[4-(ethylamino)-2-oxochromen-3-yl]urea.
What is the SMILES notation for 1-benzyl-3-[4-(ethylamino)-2-oxochromen-3-yl]urea?
The canonical SMILES for 1-benzyl-3-[4-(ethylamino)-2-oxochromen-3-yl]urea is CCNc1c(NC(=O)NCc2ccccc2)c(=O)oc2ccccc12.
What is the InChIKey of 1-benzyl-3-[4-(ethylamino)-2-oxochromen-3-yl]urea?
The InChIKey is DTRTYNTUXJQDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-2-20-16-14-10-6-7-11-15(14)25-18(23)17(16)22-19(24)21-12-13-8-4-3-5-9-13/h3-11,20H,2,12H2,1H3,(H2,21,22,24).
What are the key properties of 1-benzyl-3-[4-(ethylamino)-2-oxochromen-3-yl]urea?
1-benzyl-3-[4-(ethylamino)-2-oxochromen-3-yl]urea has a molecular weight of 337.38 g/mol, XLogP of 3.55, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-(ethylamino)-2-oxochromen-3-yl]urea is sourced from PubChem (CID 50762055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).